LMC PUBLICATIONS

Transcription

1 LMC PUBLICATIONS O. Mekenyan, S. Dimitrov, T. Pavlov, G. Dimitrova, M. Todorov, P. Petkov and S. Kotov Simulation of chemical metabolism for fate and hazard assessment. V. Mammalian hazard assessment. (2012) SAR and QSAR in Environmental Research, Vol. 23, (5-6), S. Karabunarliev, S. Dimitrov, T. Pavlov, D. Nedelcheva and O. Mekenyan Simulation of chemical metabolism for fate and hazard assessment. IV. Computer-based derivation of metabolic simulators from documented metabolism maps. (2012) SAR and QSAR in Environmental Research, Vol. 23, (5-6), S. Dimitrov, N. Dimitrova, D. Georgieva, K. Vasilev, T. Hatfield, J. Straka and O. Mekenyan Simulation of chemical metabolism for fate and hazard assessment. III. New developments of the bioconcentration factor base-line model. (2012) SAR and QSAR in Environmental Research, Vol. 23, (1-2), S. Dimitrov, T. Pavlov, N. Dimitrova, D. Georgieva, D. Nedelcheva, A. Kesova, R. Vasilev and O. Mekenyan Simulation of chemical metabolism for fate and hazard assessment. II. CATALOGIC simulation of abiotic and microbial degradation. (2011) SAR and QSAR in Environmental Research, Vol. 22, (7-8), S. Dimitrov, T. Pavlov, G. Veith and O. Mekenyan Simulation of chemical metabolism for fate and hazard assessment. I. Approach for simulating metabolism. (2011) SAR and QSAR in Environmental Research, Vol. 22, (7-8), P.I. Petkov, J.C. Rowlands, R. Budinsky, B. Zhao, M.S. Denison and O. Mekenyan. Mechanism-based common reactivity pattern (COREPA) modelling of aryl hydrocarbon receptor binding affinity. (2010) SAR and QSAR in Environmental Research, Vol. 21, (1 2), S. Dimitrov, D. Nedelcheva, N. Dimitrova, O. Mekenyan. Development of a biodegradation model for the prediction of metabolites in soil. (2010) Science of the Total Environment 408: N. Dimitrova, S. Dimitrov, D. Georgieva, C.A.M. Van Gestel, P. Hankard, D. Spurgeon, H. Li, O. Mekenyan. Elimination kinetic model for organic chemicals in earthworms. (2010) Science of the Total Environment 408: Ringeissen S., Marrot L, Notea R., Labarussiat A., Imbert S., Todorov M., Mekenyan O. and Meunier J. R. Development of a mechanistic SAR model for the detection of phototoxic chemicals and use in an integrated testing strategy. (2010) Toxicology in Vitro, 25(1), pp

2 Mekenyan О., Patlewicz G., Dimitrova G., Kuseva C., Todorov M., Stoeva S., Kotov S., and Donner E. M. Use of Genotoxicity Information in the Development of Integrated Testing Strategies (ITS) for Skin Sensitization. (2010) Chem. Res. Toxicol., 23 (10), pp Patlewicz G., Mekenyan O., Dimitrova G., Kuseva C., Todorov M., Kotov S., Stoeva S. and Donner E. M. Can mutagenicity information be useful in an Integrated Testing Strategy (ITS) for skin sensitisation? (2010) SAR and QSAR in Environmental Research, 21(7-8), pp Aladjov, H., Todorov, M., Schmieder, P., Serafimova, R., Mekenyan, O., Veith, G. Strategic selection of chemicals for testing. Part I. Functionalities and performance of basic selection methods (2009) SAR and QSAR in Environmental Research, 20 (1-2), pp P.I. Petkov, S. Temelkov, D.L. Villeneuve, G.T. Ankley and O.G. Mekenyan Mechanism-based categorization of aromatase inhibitors: a potential discovery and screening tool. (2009) SAR and QSAR in Environmental Research Vol. 20, (7 8), O. Mekenyan, R.Serafimova Mechanism based modeling of ER binding affinity: A COREPA implementation. (2009) Endocrine Disruption Modeling, Ed. J. Devillers, pp Jacobs, M.N., Janssens, W., Bernauer, U., Brandon, E., Coecke, S., Combes, R., Edwards, P., Freidig, A., Freyberger, A., Kolanczyk, R., Mc Ardie, C., Mekenyan, O., Schmieder, P., Schrader, T., Takeyoshi, M., van der Burg, B. The use of metabolising systems for in vitro testing of endocrine disruptors (2008) Current Drug Metabolism, 9 (8), pp Weisbrod, A.V., Burkhard, L.P., Arnot, J., Mekenyan, O., Howard, P.H., Russom, C., Boethling, R., Sakuratani, Y., Traas, T., Bridges, T., Lutz, C., Bonnell, M., Woodburn, K., Parkerton, T. Workgroup report: Review of fish bioaccumulation databases used to identify persistent, bioaccumlative, toxic substances (2007) Environmental Health Perspectives, 115 (2), pp Patlewicz, G., Dimitrov, S.D., Low, L.K., Kern, P.S., Dimitrova, G.D., Comber, M.I.H., Aptula, A.O., Phillips, R.D., Niemelä, J., Madsen, C., Wedebye, E.B., Roberts, D.W., Bailey, P.T., Mekenyan, O.G. TIMES-SS-A promising tool for the assessment of skin sensitization hazard. A characterization with respect to the OECD validation principles for (Q)SARs and an external evaluation for predictivity (2007) Regulatory Toxicology and Pharmacology, 48 (2), pp

3 Serafimova, R., Todorov, M., Pavlov, T., Kotov, S., Jacob, E., Aptula, A., Mekenyan, O. Identification of the structural requirements for mutagencitiy, by incorporating molecular flexibility and metabolic activation of chemicals. II. General ames mutagenicity model (2007) Chemical Research in Toxicology, 20 (4), pp Roberts, D.W., Patlewicz, G., Dimitrov, S.D., Low, L.K., Aptula, A.O., Kern, P.S., Dimitrova, G.D., Comber, M.I.H., Phillips, R.D., Niemelä, J., Madsen, C., Wedebye, E.B., Bailey, P.T., Mekenyan, O.G. TIMES-SS - A mechanistic evaluation of an external validation study using reaction chemistry principles (2007) Chemical Research in Toxicology, 20 (9), pp Serafimova, R., Todorov, M., Nedelcheva, D., Pavlov, T., Akahori, Y., Nakai, M., Mekenyan, O. QSAR and mechanistic interpretation of estrogen receptor binding (2007) SAR and QSAR in Environmental Research, 18 (3-4), pp Pavlov, T., Todorov, M., Stoyanova, G., Schmieder, P., Aladjov, H., Serafimova, R., Mekenyan, O. Conformational coverage by a genetic algorithm: Saturation of conformational space (2007) Journal of Chemical Information and Modeling, 47 (3), pp Mekenyan, O., Todorov, M., Serafimova, R., Stoeva, S., Aptula, A., Finking, R., Jacob, E. Identifying the structural requirements for chromosomal aberration by incorporating molecular flexibility and metabolic activation of chemicals (2007) Chemical Research in Toxicology, 20 (12), pp Dimitrov, S., Pavlov, T., Nedelcheva, D., Reuschenbach, P., Silvani, M., Bias, R., Comber, M., Low, L., Lee, C., Parkerton, T., Mekenyan, O. A kinetic model for predicting biodegradation (2007) SAR and QSAR in Environmental Research, 18 (5-6), pp R. Serafimova, M. Todorov, D. Nedelcheva, T. Pavlov, Y. Akahori, M. Nakai and O. Mekenyan. QSAR and mechanistic interpretation of estrogen receptor binding. (2007) SAR and QSAR in Environmental Research, 18, Mekenyan, O., Dimitrov, S., Dimitrova, N., Dimitrova, G., Pavlov, T., Chankov, G., Kotov, S., Vasilev, K., Vasilev, R. Metabolic activation of chemicals: In-silico simulation (2006) SAR and QSAR in Environmental Research, 17 (1), pp Nikolov, N., Grancharov, V., Stoyanova, G., Pavlov, T., Mekenyan, O. Representation of chemical information in OASIS centralized 3D database for existing chemicals (2006) Journal of Chemical Information and Modeling, 46 (6), pp Kamenska, V., Dourmishev, L., Dourmishev, A., Vasilev, R., Mekenyan, O. Quantitative structure-activity relationship modeling of dermatomyositis activity of drug chemicals (2006) Arzneimittel-Forschung/Drug Research, 56 (12), pp

4 Dimitrov, S., Dimitrova, G., Pavlov, T., Dimitrova, N., Patlewicz, G., Niemela, J., Mekenyan, O. A stepwise approach for defining the applicability domain of SAR and QSAR models (2005) Journal of Chemical Information and Modeling, 45 (4), pp Dimitrov, S.D., Low, L.K., Patlewicz, G.Y., Kern, P.S., Dimitrova, G.D., Comber, M.H.I., Phillips, R.D., Niemela, J., Bailey, P.T., Mekenyan, O.G. Skin sensitization: Modeling based on skin metabolism simulation and formation of protein conjugates (2005) International Journal of Toxicology, 24 (4), pp Dimitrov, S., Dimitrova, N., Parkerton, T., Comber, M., Bonnell, M., Mekenyan, O. Base-line model for identifying the bioaccumulation potential of chemicals (2005) SAR and QSAR in Environmental Research, 16 (6), pp Mekenyan, O., Pavlov, T., Grancharov, V., Todorov, M., Schmieder, P., Veith, G. 2D-3D migration of large chemical inventories with conformational multiplication. Application of the genetic algorithm (2005) Journal of Chemical Information and Modeling, 45 (2), pp Mekenyan, O.G., Dimitrov, S.D., Pavlov, T.S., Veith, G.D. POPs: A QSAR system for developing categories for persistent, bioacculative and toxic chemicals and their metabolites (2005) SAR and QSAR in Environmental Research, 16 (1-2), pp O. G. Mekenyan, S.D. Dimitrov, T.S. Pavlov, and G.D. Veith. POPs: A QSAR system for creating PBT profiles of chemicals and their metabolites. (2005) SAR and QSAR in Environmental Research, 16 (1-2), Mekenyan, O.G., Dimitrov, S.D., Pavlov, T.S., Veith, G.D. A systematic approach to stimulating metabolism in computational toxicology. I. The TIMES heuristic modelling framework (2004) Current Pharmaceutical Design, 10 (11), pp Dimitrov, S., Kamenska, V., Walker, J.D., Windle, W., Purdy, R., Lewis, M., Mekenyan, O. Predicting the biodegradation products of perfluorinated chemicals using CATABOL (2004) SAR and QSAR in Environmental Research, 15 (1), pp Dimitrov, S., Koleva, Y., Schultz, T.W., Walker, J.D., Mekenyan, O. Interspecies quantitative structure-activity relationship model for aldehydes: Aquatic toxicity (2004) Environmental Toxicology and Chemistry, 23 (2), pp Thomas, K.V., Balaam, J., Hurst, M., Nedyalkova, Z., Mekenyan, O. Potency and characterization of estrogen-receptor agonists in united kingdom estuarine sediments (2004) Environmental Toxicology and Chemistry, 23 (2), pp Mekenyan, O., Dimitrov, S., Serafimova, R., Thompson, E., Kotov, S., Dimitrova, N., Walker, J.D. 4

5 Identification of the structural requirements for mutagenicity by incorporating molecular flexibility and metabolic activation of chemicals I: TA100 model (2004) Chemical Research in Toxicology, 17 (6), pp Mekenyan, O., Nikolova, N., Schmieder, P., Veith, G. COREPA-M: A multi-dimensional formulation of COREPA (2004) QSAR and Combinatorial Science, 23 (1), pp Walker, J.D., Dimitrova, N., Dimitrov, S., Mekenyan, O., Plewak, D. Use of QSARs to promote more cost-effective use of chemical monitoring resources. 2. Screening chemicals for hydrolysis half-lives, Henry's Law constants, ultimate biodegradation potential, modes of toxic action and bioavailability (2004) Water Quality Research Journal of Canada, 39 (1), pp Dimitrov, S.D., Dimitrova, N.C., Walker, J.D., Veith, G.D., Mekenyan, O.G. Bioconcentration potential predictions based on molecular attributes - An early warning approach for chemicals found in humans, birds, fish and wildlife (2003) QSAR and Combinatorial Science, 22 (1), pp Schmieder, P.K., Ankley, G., Mekenyan, O., Walker, J.D., Bradbury, S. Quantitative structure-activity relationship models for prediction of estrogen receptor binding affinity of structurally diverse chemicals (2003) Environmental Toxicology and Chemistry, 22 (8), pp Mekenyan, O., Nikolova, N., Schmieder, P. Dynamic 3D QSAR techniques: Applications in toxicology (2003) Journal of Molecular Structure: THEOCHEM, 622 (1-2), pp Schmieder, P., Mekenyan, O., Bradbury, S., Veith, G. QSAR prioritization of chemical inventories for endocrine disruptor testing (2003) Pure and Applied Chemistry, 75 (11-12), pp Mekenyan, O., Dimitrov, S., Schmieder, P., Veith, G. In silico modelling of hazard endpoints: Current problems and perspectives (2003) SAR and QSAR in Environmental Research, 14 (5-6), pp Walker, J.D., Dimitrov, S., Mekenyan, O. Using HPV chemical data to develop QSARs for non-hpv chemicals: Opportunities to promote more efficient use of chemical testing resources (2003) QSAR and Combinatorial Science, 22 (3), pp Karabunarliev, S., Nikolovac, N., Nikolov, N., Mekenyan, O. Rule interpreter: A chemical language for structure-based screening (2003) Journal of Molecular Structure: THEOCHEM, 622 (1-2), pp S. D. Dimitrov, O.G. Mekenyan, S. Karabunarliev, G.D. Sinks and T. W. Schultz. Global Modeling of Narcotic Chemicals: Ciliate and Fish Toxicity. (2003) J. Mol. Structure (THEOCHEM), 622:

6 S. D. Dimitrov, O.G. Mekenyan, S. Karabunarliev, G.D. Sinks and T. W. Schultz. Global Modeling of Narcotic Chemicals: Ciliate and Fish Toxicity. (2003) J. Mol. Structure (THEOCHEM), 622: Jaworska, J., Dimitrov, S., Nikolova, N., Mekenyan, O. Probabilistic assessment of biodegradability based on metabolic pathways: catabol system. (2002) SAR and QSAR in environmental research, 13 (2), pp Dimitrov, S.D., Mekenyan, O.G., Walker, J.D. Non-linear modeling of bioconcentration using partition coefficients for narcotic chemicals. (2002) SAR and QSAR in environmental research, 13 (1), pp Dimitrov, S.D., Dimitrova, N.C., Walker, J.D., Veith, G.D., Mekenyan, O.G. Predicting bioconcentration factors of highly hydrophobic chemicals. Effects of molecular size (2002) Pure and Applied Chemistry, 74 (10), pp Mekenyan, O. Dynamic QSAR techniques: Applications in drug design and toxicology (2002) Current Pharmaceutical Design, 8 (17), pp Stanton, D.T., Dimitrov, S., Grancharov, V., Mekenyan, O.G. Charged partial surface area (CPSA) descriptors QSAR applications. (2002) SAR and QSAR in environmental research, 13 (2), pp Dimitrov, S., Breton, R., Macdonald, D., Walker, J.D., Mekenyan, O. Quantitative prediction of biodegradability, metabolite distribution and toxicity of stable metabolites. (2002) SAR and QSAR in environmental research, 13 (3-4), pp Serafimova, R., Walker, J., Mekenyan, O. Androgen receptor binding affinity of pesticide "active" formulation ingredients. QSAR evaluation by COREPA method. (2002) SAR and QSAR in environmental research, 13 (1), pp Ankle, G.T., Mekenyan, O.G., Kamenska, V.B., Schmieder, P.K., Bradbury, S.P. Reactivity profiles of ligands of mammalian retinoic acid receptors: a preliminary COREPA analysis. (2002) SAR and QSAR in environmental research, 13 (2), pp Schmieder, P., Koleva, Y., Mekenyan, O. A reactivity pattern for discrimination of ER agonism and antagonism based on 3-D molecular attributes. (2002) SAR and QSAR in environmental research, 13 (2), pp O.Mekenyan, V. Kamenska, R.Serafimova, L.Poellinger, A. Brower, J. Walker. Development and Validation of an Average Mammalian Estrogen Receptor-Based QSAR Model. In: Mekenyan O. and Schultz T.W (eds.) Proceedings of Quantitative Structure Activity Relationships in Environmental Sciences - IX.; (2002) SAR and QSAR in Environ. Research 13 (6)

7 Dimov, D., Nedyalkova,., Halad ova, S., Sch rmann, G., Mekenyan, O. QSAR modeling of antimycobacterial activity and activity against other bacteria of 3- formyl rifamycin SV derivatives (2001) Quantitative Structure-Activity Relationships, 20 (4), pp Bradbury, S., Kamenska, V., Schmieder, P., Ankley, G., Mekenyan, O. A computationally based identification algorithm for estrogen receptor ligands: Part 1. Predicting herα binding affinity (2000) Toxicological Sciences, 58 (2), pp Mekenyan, O.G., Kamenska, V., Schmieder, P.K., Ankley, G.T., Bradbury, S.P. A computationally based identification algorithm for estrogen receptor ligands: Part 2. Evaluation of a herα binding affinity model (2000) Toxicological Sciences, 58 (2), pp Schmieder, P.K., Aptula, A.O., Routledge, E.J., Sumpter, J.P., Mekenyan, O.G. Estrogenicity of alkylphenolic compounds: A 3-d structure-activity evaluation of gene activation (2000) Environmental Toxicology and Chemistry, 19 (7), pp Dimitrov, S.D., Mekenyan, O.G., Schultz, T.W. Interspecies modeling of narcotics toxicity to aquatic animals (2000) Bulletin of Environmental Contamination and Toxicology, 65 (3), pp